N-[(1-cycloheptylpiperidin-3-yl)methyl]-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 823922
• Molecular Formular: C20H32N2O3S
• Molecular Mass: 380.54468
• Monoisotopic Mass: 380.21336389
• SMILES: S(=O)(=O)(NCC1CN(C2CCCCCC2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H32N2O3S/c1-25-19-10-12-20(13-11-19)26(23,24)21-15-17-7-6-14-22(16-17)18-8-4-2-3-5-9-18/h10-13,17-18,21H,2-9,14-16H2,1H3
• InChIKey: XGOGPRYNSUVBKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cycloheptylpiperidin-3-yl)methyl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-[(1-cycloheptylpiperidin-3-yl)methyl]-4-methoxybenzenesulfonamide
• Synonyms: N-[(1-cycloheptyl-3-piperidinyl)methyl]-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.500875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.031616468
• LogD (pH = 7.4): 1.3123162
• Log P: 3.1814733
• Molar Refractivity: 105.3613 cm^3
• Polarizability: 42.125256 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.21
• LOG S: -3.64
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4